tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate

C20H20O4 — CID 117069471

IUPACtert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C23C4C=CC5C4C4C2C=CC4C53C1=O
InChIInChI=1S/C20H20O4/c1-18(2,3)24-17(23)14-15(21)19-8-4-5-9-12(8)13-10(19)6-7-11(13)20(9,19)16(14)22/h4-14H,1-3H3
InChIKeyYMPVBNQCRVSNFU-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.95
Rot. Bonds1

About tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate

tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate (PubChem CID 117069471) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate
PubChem CID117069471
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Nametert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C23C4C=CC5C4C4C2C=CC4C53C1=O
InChIInChI=1S/C20H20O4/c1-18(2,3)24-17(23)14-15(21)19-8-4-5-9-12(8)13-10(19)6-7-11(13)20(9,19)16(14)22/h4-14H,1-3H3
InChIKeyYMPVBNQCRVSNFU-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate (CID 117069471) is tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate is CC(C)(C)OC(=O)C1C(=O)C23C4C=CC5C4C4C2C=CC4C53C1=O.
What is the InChIKey of tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate?
The InChIKey is YMPVBNQCRVSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-18(2,3)24-17(23)14-15(21)19-8-4-5-9-12(8)13-10(19)6-7-11(13)20(9,19)16(14)22/h4-14H,1-3H3.
What are the key properties of tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate?
tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxohexacyclo[7.6.0.01,5.05,12.06,10.011,15]pentadeca-7,13-diene-3-carboxylate is sourced from PubChem (CID 117069471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).